Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide

The aim of this article is to study the effects of functional groups such as hydroxyl, epoxide and carboxyl on the fracture toughness of graphene. These functional groups form the backbone of the intrinsic atomic structure of graphene oxide (GO). Molecular dynamics based simulations were performed in conjunction with reactive force field parameters to capture the Mode-I fracture toughness of functionalised graphene. Simulations were performed in stages, to study the effect of these functional groups, individually as well as all together on the fracture toughness of GO nanosheets. The molecular dynamics based simulations performed in this article helps us to conclude that the spatial distribution and concentration of functional groups significantly affects the fracture behavior of GO nanosheets.